[molpro-user] cross-compiling 2012.1 using PGI compiler for Sandy Bridge architecture

[Andy May]

Kirk,

I think -tp=sandybridge is sufficient since according to the man page:

"-tp=target by itself will compile for a 32-bit or 64-bit target 
depending on whether the 32-bit or 64-bit compiler is invoked from your 
command line path."

and I assume you're using the 64-bit compiler executables.

The problem is not easy to track down because the hardware, and possibly 
OS, shared libraries etc. most likely differ between the compile node 
and run node. It would be nice to know if the same problem is seen when 
compiling and running all on the same node, but I'm guessing there is an 
issue of where the compiler license is located otherwise you wouldn't be 
cross compiling.

It might be worth running 'ldd bin/molpro.exe' and checking the versions 
of the outputted shared libraries between the compile and run nodes to 
see if there is anything that stands out.

Best wishes,

Andy


On 07/11/12 16:10, Kirk Peterson wrote:
> Dear Jacek,
>
> sorry, I should have been a bit more specific - I was actually trying -tp=sandybridge-64
>
> -Kirk
>
> On Nov 7, 2012, at 2:55 AM, Jacek Antoni Klos <jklos at umd.edu> wrote:
>
>> Dear Kirk,
>>
>> I don't have a PGI compiler, but have you tried -tp=sandybridge-64 to specify 64bit architecture? Or -tp=sandybridge is by default 64bit?
>>
>> Best
>> Jacek
>>
>> On Nov 6, 2012, at 6:01 PM, Kirk Peterson wrote:
>>
>>> Dear fellow molpro users,
>>>
>>> while I'm waiting for an upgrade to my Intel fortran compiler, I thought I would compile Molpro 2012.1 with my PGI (v12.10) compiler specifying -tp=sandybridge so that I could get the most speed out of some new multicore Intel nodes I just installed.  The (mpp, ga-mpich2) build seemed to go just fine but all the test jobs fail with something like this in the output:
>>>
>>> Library entry O      S cc-pVDZ              selected for orbital group  1
>>> Library entry O      P cc-pVDZ              selected for orbital group  1
>>> Library entry O      D cc-pVDZ              selected for orbital group  1
>>> ? Error
>>> ? Unexpected non-adapted orbital
>>> ? The problem occurs in binput:msomat
>>>
>>>
>>> Has anyone experience this problem, which is certainly some sort of optimization bug?  Compiling binput.F w/o optimization doesn't help.  The program compiles and runs just fine without specifying a target architecture.
>>>
>>> best wishes,
>>>
>>> -Kirk
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>> Jacek Klos, Research Assistant Professor
>> Department of Chemistry
>> University of Maryland
>> College Park, MD 20742
>> tel:301-405-1384
>> fax:301-314-9121
>> jklos at umd.edu
>>
>>
>>
>
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